tert-butyl 3-[[5-(aminomethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-[[5-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine

C52H73ClN16O6S2 — CID 158893226

IUPACtert-butyl 3-[[5-(aminomethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-[[5-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)Nc2ccc(CN)cn2)C1.CSc1nc(Cl)n2ncc(C(C)C)c2n1.CSc1nc(NCc2ccc(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)nc2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C26H36N8O3S.C17H26N4O3.C9H11ClN4S/c1-16(2)19-14-29-34-21(19)31-24(38-6)32-23(34)28-13-17-9-10-20(27-12-17)30-22(35)18-8-7-11-33(15-18)25(36)37-26(3,4)5;1-17(2,3)24-16(23)21-8-4-5-13(11-21)15(22)20-14-7-6-12(9-18)10-19-14;1-5(2)6-4-11-14-7(6)12-9(15-3)13-8(14)10/h9-10,12,14,16,18H,7-8,11,13,15H2,1-6H3,(H,27,30,35)(H,28,31,32);6-7,10,13H,4-5,8-9,11,18H2,1-3H3,(H,19,20,22);4-5H,1-3H3
InChIKeyJEMQHETWOQGETJ-UHFFFAOYSA-N
MW1117.85 g/mol
LogP9.31
Rot. Bonds12

About tert-butyl 3-[[5-(aminomethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-[[5-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine

tert-butyl 3-[[5-(aminomethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-[[5-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine (PubChem CID 158893226) has the molecular formula C52H73ClN16O6S2 and a molecular weight of 1117.85 g/mol. Its IUPAC name is tert-butyl 3-[[5-(aminomethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-[[5-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine.

Molecular Properties

Compound Nametert-butyl 3-[[5-(aminomethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-[[5-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine
PubChem CID158893226
Molecular FormulaC52H73ClN16O6S2
Molecular Weight1117.85 g/mol
Exact Mass1116.50
IUPAC Nametert-butyl 3-[[5-(aminomethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-[[5-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)Nc2ccc(CN)cn2)C1.CSc1nc(Cl)n2ncc(C(C)C)c2n1.CSc1nc(NCc2ccc(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)nc2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C26H36N8O3S.C17H26N4O3.C9H11ClN4S/c1-16(2)19-14-29-34-21(19)31-24(38-6)32-23(34)28-13-17-9-10-20(27-12-17)30-22(35)18-8-7-11-33(15-18)25(36)37-26(3,4)5;1-17(2,3)24-16(23)21-8-4-5-13(11-21)15(22)20-14-7-6-12(9-18)10-19-14;1-5(2)6-4-11-14-7(6)12-9(15-3)13-8(14)10/h9-10,12,14,16,18H,7-8,11,13,15H2,1-6H3,(H,27,30,35)(H,28,31,32);6-7,10,13H,4-5,8-9,11,18H2,1-3H3,(H,19,20,22);4-5H,1-3H3
InChIKeyJEMQHETWOQGETJ-UHFFFAOYSA-N
XLogP9.31
TPSA267.27 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.85
LogP ≤ 59.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze tert-butyl 3-[[5-(aminomethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-[[5-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(aminomethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-[[5-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine?
The IUPAC name of tert-butyl 3-[[5-(aminomethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-[[5-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine (CID 158893226) is tert-butyl 3-[[5-(aminomethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-[[5-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine.
What is the SMILES notation for tert-butyl 3-[[5-(aminomethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-[[5-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine?
The canonical SMILES for tert-butyl 3-[[5-(aminomethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-[[5-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine is CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2ccc(CN)cn2)C1.CSc1nc(Cl)n2ncc(C(C)C)c2n1.CSc1nc(NCc2ccc(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)nc2)n2ncc(C(C)C)c2n1.
What is the InChIKey of tert-butyl 3-[[5-(aminomethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-[[5-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine?
The InChIKey is JEMQHETWOQGETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O3S.C17H26N4O3.C9H11ClN4S/c1-16(2)19-14-29-34-21(19)31-24(38-6)32-23(34)28-13-17-9-10-20(27-12-17)30-22(35)18-8-7-11-33(15-18)25(36)37-26(3,4)5;1-17(2,3)24-16(23)21-8-4-5-13(11-21)15(22)20-14-7-6-12(9-18)10-19-14;1-5(2)6-4-11-14-7(6)12-9(15-3)13-8(14)10/h9-10,12,14,16,18H,7-8,11,13,15H2,1-6H3,(H,27,30,35)(H,28,31,32);6-7,10,13H,4-5,8-9,11,18H2,1-3H3,(H,19,20,22);4-5H,1-3H3.
What are the key properties of tert-butyl 3-[[5-(aminomethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-[[5-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine?
tert-butyl 3-[[5-(aminomethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-[[5-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine has a molecular weight of 1117.85 g/mol, XLogP of 9.31, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-(aminomethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-[[5-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine is sourced from PubChem (CID 158893226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).